1-[hexadec-15-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium

C23H49NO3P+ — CID 87062708

IUPAC1-[hexadec-15-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium
SMILESC=CCCCCCCCCCCCCCCOP(=O)(O)C(CCC)[N+](C)(C)C
InChIInChI=1S/C23H48NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-28(25,26)23(21-7-2)24(3,4)5/h6,23H,1,7-22H2,2-5H3/p+1
InChIKeyOENBGKHOZFEHMX-UHFFFAOYSA-O
MW418.62 g/mol
LogP7.28
Rot. Bonds20

About 1-[hexadec-15-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium

1-[hexadec-15-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium (PubChem CID 87062708) has the molecular formula C23H49NO3P+ and a molecular weight of 418.62 g/mol. Its IUPAC name is 1-[hexadec-15-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium.

Molecular Properties

Compound Name1-[hexadec-15-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium
PubChem CID87062708
Molecular FormulaC23H49NO3P+
Molecular Weight418.62 g/mol
Exact Mass418.34
IUPAC Name1-[hexadec-15-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium
SMILESC=CCCCCCCCCCCCCCCOP(=O)(O)C(CCC)[N+](C)(C)C
InChIInChI=1S/C23H48NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-28(25,26)23(21-7-2)24(3,4)5/h6,23H,1,7-22H2,2-5H3/p+1
InChIKeyOENBGKHOZFEHMX-UHFFFAOYSA-O
XLogP7.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[hexadec-15-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium?
The IUPAC name of 1-[hexadec-15-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium (CID 87062708) is 1-[hexadec-15-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium.
What is the SMILES notation for 1-[hexadec-15-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium?
The canonical SMILES for 1-[hexadec-15-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium is C=CCCCCCCCCCCCCCCOP(=O)(O)C(CCC)[N+](C)(C)C.
What is the InChIKey of 1-[hexadec-15-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium?
The InChIKey is OENBGKHOZFEHMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H48NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-28(25,26)23(21-7-2)24(3,4)5/h6,23H,1,7-22H2,2-5H3/p+1.
What are the key properties of 1-[hexadec-15-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium?
1-[hexadec-15-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium has a molecular weight of 418.62 g/mol, XLogP of 7.28, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hexadec-15-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium is sourced from PubChem (CID 87062708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).